ChemSpider 2D Image | [(2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-2-(3-Furyl)-5-hydroxy-6-(methoxycarbonyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-10-yl]acetic acid | C27H32O8

[(2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-2-(3-Furyl)-5-hydroxy-6-(methoxycarbonyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-10-yl]acetic acid

  • Molecular FormulaC27H32O8
  • Average mass484.538 Da
  • Monoisotopic mass484.209717 Da
  • ChemSpider ID31046985

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[(2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-2-(3-Furyl)-5-hydroxy-6-(methoxycarbonyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-10-yl]acetic acid [ACD/IUPAC Name]
[(2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-2-(3-Furyl)-5-hydroxy-6-(methoxycarbonyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-10-yl]essigsäure [German] [ACD/IUPAC Name]
2H-Cyclopenta[b]naphtho[2,3-d]furan-10-acetic acid, 2-(3-furanyl)-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-5-hydroxy-6-(methoxycarbonyl)-1,6,9a,10a-tetramethyl-9-oxo-, (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)- [ACD/Index Name]
Acide [(2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-2-(3-furyl)-5-hydroxy-6-(méthoxycarbonyl)-1,6,9a,10a-tétraméthyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-décahydro-2H-cyclopenta[b]naphto[2,3-d]furan-10-yl]acétique [French] [ACD/IUPAC Name]
5866-30-8 [RN]
NIMBINIC ACID

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 648.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 345.8±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 15.71
ACD/KOC (pH 5.5): 120.50
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.92
Polar Surface Area: 123 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 360.7±5.0 cm3

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